./iterations/neb0_image02_iter44.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
#MD System 2.0
@Title neb0_image02
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.360106262966 0.55136090388 0.413659414881} C1 1 1
14 {} {0.336761806424 0.52480444815 0.524334236631} Si1 2 1
14 {} {0.421719632364 0.562077062069 0.409540264263} Si2 3 1
8 {} {0.349889787549 0.581574735751 0.600262190363} O1 4 1
8 {} {0.281679326818 0.523069689365 0.517054125439} O2 5 1
6 {} {0.355596518569 0.439541126973 0.559044274234} C2 6 1
6 {} {0.452868453787 0.481736464653 0.39492260154} C3 7 1
8 {} {0.434683419695 0.596961635217 0.508454196836} O3 8 1
8 {} {0.434900544245 0.613441696248 0.326497199743} O4 9 1
14 {} {0.23143307446 0.527705261431 0.558424100778} Si3 10 1
7 {} {0.211758196466 0.449648545773 0.592749037785} N1 11 1
14 {} {0.189386391153 0.441249792388 0.700270848878} Si4 12 1
14 {} {0.212161011272 0.381937599516 0.517644855864} Si5 13 1
7 {} {0.206119461046 0.40324598598 0.407263109148} N2 14 1
7 {} {0.138906988533 0.480195034766 0.720497244068} N3 15 1
1 {} {0.350125816378 0.515602007385 0.361349043537} H1 16 1
1 {} {0.344520056208 0.599730815075 0.396610212363} H2 17 1
1 {} {0.379797387906 0.599854005913 0.590808066616} H3 18 1
1 {} {0.346896800353 0.401008708853 0.509654199506} H4 19 1
1 {} {0.339839286409 0.425719805589 0.622709694018} H5 20 1
1 {} {0.391932187986 0.43829777119 0.569106147639} H6 21 1
1 {} {0.488948462615 0.491258410094 0.391939409626} H7 22 1
1 {} {0.443303429158 0.457456815437 0.331914908062} H8 23 1
1 {} {0.446603884283 0.446247893801 0.449457734866} H9 24 1
1 {} {0.465445003173 0.611507432056 0.514506682766} H10 25 1
1 {} {0.466925835622 0.615642665258 0.315365600472} H11 26 1
1 {} {0.229768923037 0.571982121116 0.638676887064} H12 27 1
1 {} {0.202478245543 0.55582208537 0.486828458289} H13 28 1
1 {} {0.18271137599 0.368167452872 0.714498383169} H14 29 1
1 {} {0.220898138654 0.470494651709 0.766312169961} H15 30 1
1 {} {0.255405657544 0.345266653311 0.523451887805} H16 31 1
1 {} {0.174508670945 0.337442857497 0.544307208862} H17 32 1
1 {} {0.233158518754 0.417832256462 0.371278366203} H18 33 1
1 {} {0.178157929007 0.426670100991 0.385057025674} H19 34 1
1 {} {0.138106674588 0.529835982624 0.735379977088} H20 35 1
1 {} {0.110871440117 0.466397577706 0.686997506047} H21 36 1
6 {} {0.630722443552 0.641142150513 0.349308908286} C4 37 1
14 {} {0.587570517007 0.578704141794 0.386618229907} Si6 38 1
14 {} {0.625081493445 0.72965373211 0.385827432315} Si7 39 1
8 {} {0.537420180182 0.614800193211 0.381027723294} O5 40 1
8 {} {0.58815726161 0.514294688266 0.319461938826} O6 41 1
6 {} {0.598534574401 0.546823812453 0.50159041187} C5 42 1
6 {} {0.643317913637 0.74668729316 0.502960763019} C6 43 1
8 {} {0.570223504769 0.744471381628 0.374478131535} O7 44 1
8 {} {0.652780729279 0.779082618025 0.315921593237} O8 45 1
14 {} {0.5820499884 0.453853447112 0.246481798045} Si8 46 1
7 {} {0.594582028732 0.375797077972 0.289636335888} N4 47 1
14 {} {0.550985403052 0.319453361152 0.313029397693} Si9 48 1
14 {} {0.649174613686 0.350625950487 0.314940200151} Si10 49 1
7 {} {0.690128866426 0.396850497774 0.263812627305} N5 50 1
7 {} {0.527069101947 0.27629091246 0.226006762657} N6 51 1
1 {} {0.664115899526 0.622793803245 0.36805428397} H22 52 1
1 {} {0.629941160942 0.641973081828 0.275668824469} H23 53 1
1 {} {0.539954618174 0.663853256558 0.376568589494} H24 54 1
1 {} {0.630646498367 0.520267351419 0.50451943665} H25 55 1
1 {} {0.572425725069 0.511344135715 0.522046959172} H26 56 1
1 {} {0.599439951342 0.587448722115 0.551070201051} H27 57 1
1 {} {0.638074719515 0.799469132565 0.52116616344} H28 58 1
1 {} {0.678909769357 0.735262591201 0.512306749467} H29 59 1
1 {} {0.624337440526 0.71615217392 0.550754330954} H30 60 1
1 {} {0.55977362036 0.7903176572 0.371474092868} H31 61 1
1 {} {0.67075385621 0.814687531717 0.341007454934} H32 62 1
1 {} {0.534409492907 0.451739154236 0.217651872762} H33 63 1
1 {} {0.611288797724 0.469993189246 0.169099690106} H34 64 1
1 {} {0.570912729046 0.268722765579 0.374322604634} H35 65 1
1 {} {0.514119185589 0.35725935276 0.356427057762} H36 66 1
1 {} {0.658428164695 0.356675748459 0.412456924407} H37 67 1
1 {} {0.653061722464 0.2791434076 0.286841127872} H38 68 1
1 {} {0.703608800737 0.437525308244 0.294108578406} H39 69 1
1 {} {0.693212974955 0.399677559371 0.1963851907} H40 70 1
1 {} {0.504823977134 0.299392805033 0.18538405442} H41 71 1
1 {} {0.544510006069 0.240918242773 0.192307953116} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
56 41 0 0
50 47 0 0
2 0 0 0
58 42 0 0
44 38 0 0
70 50 0 0
69 49 0 0
34 14 0 0
48 46 0 0
52 36 0 0
6 2 0 0
49 48 0 0
62 45 0 0
21 6 0 0
7 2 0 0
22 6 0 0
8 2 0 0
27 9 0 0
33 13 0 0
37 36 0 0
23 6 0 0
59 42 0 0
12 10 0 0
54 41 0 0
51 36 0 0
61 44 0 0
16 0 0 0
20 5 0 0
19 5 0 0
13 12 0 0
1 0 0 0
43 38 0 0
10 9 0 0
68 49 0 0
53 39 0 0
3 1 0 0
47 46 0 0
60 43 0 0
4 1 0 0
18 5 0 0
5 1 0 0
67 48 0 0
26 9 0 0
32 13 0 0
46 45 0 0
17 3 0 0
11 10 0 0
9 4 0 0
15 0 0 0
25 8 0 0
31 12 0 0
42 38 0 0
64 47 0 0
24 7 0 0
29 11 0 0
40 37 0 0
39 37 0 0
41 37 0 0
66 48 0 0
57 42 0 0
38 36 0 0
65 47 0 0
30 12 0 0
28 11 0 0
71 50 0 0
45 40 0 0
35 14 0 0
55 41 0 0
14 11 0 0
63 45 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 56 41 {0 0 0} 0
1 47 50 {0 0 0} 0
2 0 2 {0 0 0} 0
3 58 42 {0 0 0} 0
4 38 44 {0 0 0} 0
5 50 70 {0 0 0} 0
6 49 69 {0 0 0} 0
7 14 34 {0 0 0} 0
8 46 48 {0 0 0} 0
9 36 52 {0 0 0} 0
10 2 6 {0 0 0} 0
11 48 49 {0 0 0} 0
12 45 62 {0 0 0} 0
13 21 6 {0 0 0} 0
14 7 2 {0 0 0} 0
15 22 6 {0 0 0} 0
16 8 2 {0 0 0} 0
17 9 27 {0 0 0} 0
18 13 33 {0 0 0} 0
19 36 37 {0 0 0} 0
20 23 6 {0 0 0} 0
21 59 42 {0 0 0} 0
22 10 12 {0 0 0} 0
23 41 54 {0 0 0} 0
24 51 36 {0 0 0} 0
25 44 61 {0 0 0} 0
26 0 16 {0 0 0} 0
27 5 20 {0 0 0} 0
28 5 19 {0 0 0} 0
29 12 13 {0 0 0} 0
30 0 1 {0 0 0} 0
31 38 43 {0 0 0} 0
32 10 9 {0 0 0} 0
33 49 68 {0 0 0} 0
34 39 53 {0 0 0} 0
35 3 1 {0 0 0} 0
36 46 47 {0 0 0} 0
37 43 60 {0 0 0} 0
38 4 1 {0 0 0} 0
39 18 5 {0 0 0} 0
40 1 5 {0 0 0} 0
41 48 67 {0 0 0} 0
42 9 26 {0 0 0} 0
43 13 32 {0 0 0} 0
44 45 46 {0 0 0} 0
45 3 17 {0 0 0} 0
46 10 11 {0 0 0} 0
47 4 9 {0 0 0} 0
48 15 0 {0 0 0} 0
49 8 25 {0 0 0} 0
50 12 31 {0 0 0} 0
51 38 42 {0 0 0} 0
52 64 47 {0 0 0} 0
53 7 24 {0 0 0} 0
54 11 29 {0 0 0} 0
55 40 37 {0 0 0} 0
56 39 37 {0 0 0} 0
57 37 41 {0 0 0} 0
58 66 48 {0 0 0} 0
59 42 57 {0 0 0} 0
60 38 36 {0 0 0} 0
61 65 47 {0 0 0} 0
62 30 12 {0 0 0} 0
63 28 11 {0 0 0} 0
64 50 71 {0 0 0} 0
65 45 40 {0 0 0} 0
66 14 35 {0 0 0} 0
67 55 41 {0 0 0} 0
68 11 14 {0 0 0} 0
69 63 45 {0 0 0} 0
@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end